CID 158274422

C141H99Al2N8O5 — CID 158274422

IUPAC—
SMILESCC(C)(C)c1cc2ccc3c(-c4ccc(-c5cccnc5)cc4)cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c4ccc(c1)c2c34.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.c1ccc(-n2c(-c3ccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)cc3)nc3ccccc32)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C49H36N2.C43H28N2.C12H10O.C10H9NO.3C9H7NO.2Al/c1-49(2,3)37-27-34-20-24-41-43(32-16-14-31(15-17-32)36-9-8-26-50-30-36)29-44(42-25-21-35(28-37)47(34)48(41)42)33-18-22-38(23-19-33)51-45-12-6-4-10-39(45)40-11-5-7-13-46(40)51;1-2-14-34(15-3-1)45-40-21-11-10-20-39(40)44-43(45)31-25-23-30(24-26-31)41-35-16-6-8-18-37(35)42(38-19-9-7-17-36(38)41)33-27-22-29-12-4-5-13-32(29)28-33;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;3*11-8-5-1-3-7-4-2-6-10-9(7)8;;/h4-30H,1-3H3;1-28H;1-9,13H;2-6,12H,1H3;3*1-6,11H;;/q;;;;;;;+2;+3/p-5
InChIKeyGJKWQTSXRATNSH-UHFFFAOYSA-I
MW2039.36 g/mol
LogP35.92
Rot. Bonds19

About CID 158274422

CID 158274422 (PubChem CID 158274422) has the molecular formula C141H99Al2N8O5 and a molecular weight of 2039.36 g/mol.

Molecular Properties

Compound NameCID 158274422
PubChem CID158274422
Molecular FormulaC141H99Al2N8O5
Molecular Weight2039.36 g/mol
Exact Mass2037.74
IUPAC Name—
SMILESCC(C)(C)c1cc2ccc3c(-c4ccc(-c5cccnc5)cc4)cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c4ccc(c1)c2c34.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.c1ccc(-n2c(-c3ccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)cc3)nc3ccccc32)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C49H36N2.C43H28N2.C12H10O.C10H9NO.3C9H7NO.2Al/c1-49(2,3)37-27-34-20-24-41-43(32-16-14-31(15-17-32)36-9-8-26-50-30-36)29-44(42-25-21-35(28-37)47(34)48(41)42)33-18-22-38(23-19-33)51-45-12-6-4-10-39(45)40-11-5-7-13-46(40)51;1-2-14-34(15-3-1)45-40-21-11-10-20-39(40)44-43(45)31-25-23-30(24-26-31)41-35-16-6-8-18-37(35)42(38-19-9-7-17-36(38)41)33-27-22-29-12-4-5-13-32(29)28-33;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;3*11-8-5-1-3-7-4-2-6-10-9(7)8;;/h4-30H,1-3H3;1-28H;1-9,13H;2-6,12H,1H3;3*1-6,11H;;/q;;;;;;;+2;+3/p-5
InChIKeyGJKWQTSXRATNSH-UHFFFAOYSA-I
XLogP35.92
TPSA133.35 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002039.36
LogP ≤ 535.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158274422?
The IUPAC name of CID 158274422 (CID 158274422) is not available.
What is the SMILES notation for CID 158274422?
The canonical SMILES for CID 158274422 is CC(C)(C)c1cc2ccc3c(-c4ccc(-c5cccnc5)cc4)cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c4ccc(c1)c2c34.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.c1ccc(-n2c(-c3ccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)cc3)nc3ccccc32)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.
What is the InChIKey of CID 158274422?
The InChIKey is GJKWQTSXRATNSH-UHFFFAOYSA-I. The full InChI is InChI=1S/C49H36N2.C43H28N2.C12H10O.C10H9NO.3C9H7NO.2Al/c1-49(2,3)37-27-34-20-24-41-43(32-16-14-31(15-17-32)36-9-8-26-50-30-36)29-44(42-25-21-35(28-37)47(34)48(41)42)33-18-22-38(23-19-33)51-45-12-6-4-10-39(45)40-11-5-7-13-46(40)51;1-2-14-34(15-3-1)45-40-21-11-10-20-39(40)44-43(45)31-25-23-30(24-26-31)41-35-16-6-8-18-37(35)42(38-19-9-7-17-36(38)41)33-27-22-29-12-4-5-13-32(29)28-33;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;3*11-8-5-1-3-7-4-2-6-10-9(7)8;;/h4-30H,1-3H3;1-28H;1-9,13H;2-6,12H,1H3;3*1-6,11H;;/q;;;;;;;+2;+3/p-5.
What are the key properties of CID 158274422?
CID 158274422 has a molecular weight of 2039.36 g/mol, XLogP of 35.92, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158274422 is sourced from PubChem (CID 158274422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).